GENERAL INFO

Title: 000155815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 N 2 O 5
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1296.23988347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2005 -1.3786 -0.2797 1.8493

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9458 -143.6207 -161.8038 -0.7653 -15.2951 1.3199

JOB |

Energies

Energy Value Units
SCF Done: -1296.23993070 Eh
Zero-point correction 0.370927 Eh
Thermal correction to Energy 0.397037 Eh
Thermal correction to Enthalpy 0.397981 Eh
Thermal correction to Gibbs Free Energy 0.310133 Eh
Sum of electronic and zero-point Energies -1295.869004 Eh
Sum of electronic and thermal Energies -1295.842894 Eh
Sum of electronic and thermal Enthalpies -1295.841949 Eh
Sum of electronic and thermal Free Energies -1295.929798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1703 -1.4318 -0.0221 1.8494

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4555 -143.6569 -162.3518 3.8212 -14.3326 1.8603

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